[(3aS,5aR,7S,8aR,9R,9aR)-7-hydroxy-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-9-yl] 2-(hydroxymethyl)prop-2-enoate

C19H22O6 — CID 10043230

IUPAC[(3aS,5aR,7S,8aR,9R,9aR)-7-hydroxy-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-9-yl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)O[C@@H]1[C@H]2C(=C)[C@@H](O)C[C@H]2C(=C)C[C@@H]2OC(=O)C(=C)[C@@H]12
InChIInChI=1S/C19H22O6/c1-8-5-14-16(11(4)19(23)24-14)17(25-18(22)9(2)7-20)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1
InChIKeyIPZJSGMDGJTDNK-NQLMQOPMSA-N
MW346.38 g/mol
LogP1.06
Rot. Bonds3

About [(3aS,5aR,7S,8aR,9R,9aR)-7-hydroxy-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-9-yl] 2-(hydroxymethyl)prop-2-enoate

[(3aS,5aR,7S,8aR,9R,9aR)-7-hydroxy-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-9-yl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 10043230) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is [(3aS,5aR,7S,8aR,9R,9aR)-7-hydroxy-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-9-yl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[(3aS,5aR,7S,8aR,9R,9aR)-7-hydroxy-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-9-yl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID10043230
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name[(3aS,5aR,7S,8aR,9R,9aR)-7-hydroxy-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-9-yl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)O[C@@H]1[C@H]2C(=C)[C@@H](O)C[C@H]2C(=C)C[C@@H]2OC(=O)C(=C)[C@@H]12
InChIInChI=1S/C19H22O6/c1-8-5-14-16(11(4)19(23)24-14)17(25-18(22)9(2)7-20)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1
InChIKeyIPZJSGMDGJTDNK-NQLMQOPMSA-N
XLogP1.06
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aS,5aR,7S,8aR,9R,9aR)-7-hydroxy-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-9-yl] 2-(hydroxymethyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5aR,7S,8aR,9R,9aR)-7-hydroxy-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-9-yl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [(3aS,5aR,7S,8aR,9R,9aR)-7-hydroxy-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-9-yl] 2-(hydroxymethyl)prop-2-enoate (CID 10043230) is [(3aS,5aR,7S,8aR,9R,9aR)-7-hydroxy-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-9-yl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [(3aS,5aR,7S,8aR,9R,9aR)-7-hydroxy-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-9-yl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [(3aS,5aR,7S,8aR,9R,9aR)-7-hydroxy-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-9-yl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)O[C@@H]1[C@H]2C(=C)[C@@H](O)C[C@H]2C(=C)C[C@@H]2OC(=O)C(=C)[C@@H]12.
What is the InChIKey of [(3aS,5aR,7S,8aR,9R,9aR)-7-hydroxy-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-9-yl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is IPZJSGMDGJTDNK-NQLMQOPMSA-N. The full InChI is InChI=1S/C19H22O6/c1-8-5-14-16(11(4)19(23)24-14)17(25-18(22)9(2)7-20)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1.
What are the key properties of [(3aS,5aR,7S,8aR,9R,9aR)-7-hydroxy-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-9-yl] 2-(hydroxymethyl)prop-2-enoate?
[(3aS,5aR,7S,8aR,9R,9aR)-7-hydroxy-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-9-yl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 346.38 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5aR,7S,8aR,9R,9aR)-7-hydroxy-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-9-yl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 10043230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).